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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Experimental > One molecule all properties | |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/N2O2/c3-1-2-4 | AZLYZRGJCVQKKK-UHFFFAOYSA-N | O=NN=O |
| State | Conformation |
|---|---|
| 1A1 | cis C2V |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|
| Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
|---|---|---|---|---|---|---|---|---|---|
| Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
| 1 | A1 | 1868 | webbook | NO sym str | |||||
| 2 | A1 | 239 | N..N stretch | ||||||
| 3 | A1 | 135 | NNO sym bend | ||||||
| 4 | A2 | 117 | torsion | ||||||
| 5 | B2 | 1789 | NO asym str | ||||||
| 6 | B2 | 429 | NNO asym bend | ||||||
| A | B | C | reference | comment |
|---|---|---|---|---|
| 0.86159 | 0.18728 | 0.15363 | 1983Kuc:80 |
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| 193251.2 | amu3Å6 | 8.84891704982812E-115 | gm3 cm6 | |
Point Group C2v
| Description | Value | unc. | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
| rNO | 1.161 | 0.004 | 1 | 3 | 1983Kuc:80 | |||
| rNN | 2.236 | 0.001 | 1 | 2 | 1983Kuc:80 | |||
| aNNO | 99.6 | 0.2 | 1 | 2 | 4 | 1983Kuc:80 | ||
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.0000 | 1.1180 | 0.6105 |
| N2 | 0.0000 | -1.1180 | 0.6105 |
| O3 | 0.0000 | 1.3116 | -0.5342 |
| O4 | 0.0000 | -1.3116 | -0.5342 |
| N1 | N2 | O3 | O4 | |
|---|---|---|---|---|
| N1 | 2.2360 | 1.1610 | 2.6858 | |
| N2 | 2.2360 | 2.6858 | 1.1610 | |
| O3 | 1.1610 | 2.6858 | 2.6232 | |
| O4 | 2.6858 | 1.1610 | 2.6232 |
Experimental Bond Angles (degrees) from cartesians
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | O4 | 99.600 | N2 | N1 | O3 | 99.600 |
Bond descriptions
| Bond Type | Count |
|---|---|
| N-N | 1 |
| N=O | 2 |
| Atom 1 | Atom 2 |
|---|---|
| N1 | N2 |
| N1 | O3 |
| N2 | O4 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 1 | 1A1 |
| squib | reference | DOI |
|---|---|---|
| 1983Kuc:80 | SG Kuckolich "Structure and Quadrupole Coupling Measurements of the NO Dimer" J. Molecular Spectroscopy 98, 80-86 (1983) | 10.1016/0022-2852(83)90204-7 |
| webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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